MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01971910

Type: Neutral
Formula: C₁₉H₁₉F₃N₄O

SMILES:

FC(F)(F)C1(N=C(N(CCC)C1=O)c1ccccc1)Nc1ncccc1C

InChI:

InChI=1/C19H19F3N4O/c1-3-12-26-16(14-9-5-4-6-10-14)25-18(17(26)27,19(20,21)22)24-15-13(2)8-7-11-23-15/h4-11H,3,12H2,1-2H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.731 kcal/mol

Physical Properties
Molecular Weight: 376.382 g/mol	logS: -4.52826	SlogP: 4.17942	Reactive groups: 1

Topological Properties
Globularity: 0.160028	Sterimol/B1: 2.36671	Sterimol/B2: 2.88296	Sterimol/B3: 6.31321
Sterimol/B4: 8.10189	Sterimol/L: 15.6377

Surface and Volume Properties
Accessible surface: 597.106	Positive charged surface: 334.374	Negative charged surface: 262.733	Volume: 333.625
Hydrophobic surface: 456.481	Hydrophilic surface: 140.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.